Nonlocal Electromagnetic Response: Theory and Applications

点击翻译按钮获取中文摘要

Professor Katharine Hunt is supported by a grant from the Theoretical and Computational Chemistry Program to continue her theoretical work which exploits the properties of the nonlocal polarizability density to find relationships connecting observable molecular properties such as infrared intensities, vibrational Raman intensities, overtone intensities, electric field shielding tensors, force and anharmonicity constants, and field gradients at nuclei. The nonlocal susceptibility tensors describe the reaction to changes in the fields due to the nuclei in the same molecule when the nuclei shift. She also plans to extend the theory to cover nonlocal response to inhomogeneous magnetic fields which would then make it possible to relate chemical shifts to other magnetic properties, and to increase the information obtainable from magnetic probes of local chemical environments. Electromagnetic radiation is the primary probe of microscopic molecular systems, and most of our knowledge regarding the electronic behavior of molecules arises from various experimental spectroscopic techniques. There are a number of quantities which can be observed in spectroscopic experiments, and we rely on theoretical models to relate these observations to various molecular properties. Hunt's research is uncovering new and important relationships which exist between various spectroscopic observables. These relationships further our understanding of molecular electronic structure, and assist in the interpretation of experimental spectroscopic data.